3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

• ChemBase ID: 219387
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)NCCc1c2c([nH]c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H22N4O4/c1-30-15-6-7-16-14(13-24-19(16)12-15)8-10-23-20(27)9-11-26-21(28)17-4-2-3-5-18(17)25-22(26)29/h2-7,12-13,24H,8-11H2,1H3,(H,23,27)(H,25,29)
• InChIKey: RMZQJBOHQHDGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164275297
• PubChem CID: 16409290

CALCULATED PROPERTIES

• Acid pKa: 11.427224
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.7065775
• LogD (pH = 7.4): 2.7065394
• Log P: 2.7065783
• Molar Refractivity: 113.093 cm^3
• Polarizability: 43.198704 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds